CaRIne 3.

1 for Dummies:
This example generates an Alumina Crystal that is used to generate an XRD Diffractogram. In addition an
output file of the diffractogram is created in order to make further calculations with it.

1) Install CaRIne 3.1 for students on your computer.

2) Run the application.

3) Go to File Open cell look for Al2O3 aluminum oxide – alpha and click on open.

4) Generate XRD Pattern for this crystal on the menu, go to special then click on XRD finally on the
submenu click on Creation XRD.
 5) On the next window select the following parameters:
For the radiation wave length (Lambda) use copper (CU 1.540562) then on the angles select from Theta
min (*) 10, to Theta max (*) 45. This means that the diffractogram should go from 20 to 90o; this is
because the diffractometer uses 2Theta angles. Then click on OK.

6) After creating the XRD diffractogram export its contents so that you can manipulate its data
easily on your favorite choice of plotting software. Your XRD pattern should look like this:
Intensity (%)
1,0,4
(35.16,100.0) 2,-1,3
100
(43.37,97.3)

90

2,-1,6
(57.52,81.9)
80

70

60
2,0,-4 3,0,0
1,0,-2
(52.58,53.5) (68.25,53.6)
(25.59,51.9)
50
2,-1,0
(37.80,43.6)
3,-1,4
(66.55,39.6)
40

30

20
1,0,10
1,0,-8 (76.90,14.2)
(61.32,11.5) 2,-1,9
10 (77.26,8.0) 4,-2,0 2,0,-10
4,-2,3 3,-1,-8
3,-1,13,-1,-2 2,0,8 (80.75,5.8) 4,-1,2 (89.03,5.8)
0,0,6 2,0,2 3,-1,-5 3,-1,7 (84.41,4.4)
(86.54,4.2)
(59.77,3.0) (74.33,2.5) 3,0,6 4,-1,-1
(86.41,3.0)
(41.69,1.3) (61.16,2.0) (70.45,1.4)
(46.20,0.6) (80.46,0.8) (83.26,0.3)
(85.19,0.3) 2 θ (°)
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90
 7) To export Right click anywhere inside the XRD pattern then click on Save XRD as ASCII file
(ASCII means American Standard Code for Information Interchange)

8) On the save window click on the little arrow on the right choose a convenient place to save
your work such as the desktop or anywhere else that makes you happy.

Enter a name for the output file such as AlO3_XRD on the Save as type option click on Texte(*.txt) and
finally click on save. Your output file is ready now.

9) Problems with the output file:

For some strange reason the output file comes out a bit distorted but is nothing to worry about you
should be able to straighten it up by adding tabs or deleting tabs on the right spots. Below there is a
copy of how the output file looks when it comes out of CaRIne, and how it looks after fixing it. If you
open the file directly to Excel you can skip this step.
Original distorted file:

CaRIne Crystallography 3.0

C:\Program Files\CaRIne Crystallography 3.1_student.sr\student_release\al2o3.cel

Lambda: 1.540562
Max. value: 369916.375
Number of peaks: 25
(hkl) 2theta intensity dhkl fs² P
(1 0 -2) 25.59 191965.0 3.478 1687.28 6
(1 0 4) 35.16 369916.4 2.550 6428.27 6
(2 -1 0) 37.80 161239.4 2.378 3283.93 6
(0 0 6) 41.69 4915.9 2.165 373.40 2
(2 -1 3) 43.37 359796.3 2.084 4978.65 12
(2 0 2) 46.20 2239.4 1.963 71.47 6
(2 0 -4) 52.58 197876.8 1.739 8470.99 6
(2 -1 6) 57.52 302842.4 1.601 7951.03 12
(3 -1 1) 59.77 11075.0 1.546 317.02 12
(3 -1 -2) 61.16 7453.5 1.514 224.59 12
(1 0 -8) 61.32 42571.2 1.511 2580.04 6
(3 -1 4) 66.55 146336.4 1.404 5299.47 12
(3 0 0) 68.25 198459.5 1.373 15153.98 6
(3 -1 -5) 70.45 5276.5 1.335 214.94 12
(2 0 8) 74.33 9312.8 1.275 841.43 6
(1 0 10) 76.90 52381.0 1.239 5028.72 6
(2 -1 9) 77.26 29546.1 1.234 1429.85 12
(3 -1 7) 80.46 3000.7 1.193 155.00 12
(4 -2 0) 80.75 21299.9 1.189 2212.55 6
(3 0 6) 83.26 938.6 1.159 50.90 12
(4 -2 3) 84.41 16118.3 1.147 889.58 12
(4 -1 -1) 85.19 1032.0 1.138 57.60 12
(4 -1 2) 86.41 11281.0 1.125 639.79 12
(3 -1 -8) 86.54 15450.6 1.124 877.77 12
(2 0 -10) 89.03 21472.3 1.099 2508.00 6
The way the file should look: this process takes patience ☺
CaRIne Crystallography 3.0
C:\Program Files\CaRIne Crystallography 3.1_student.sr\student_release\al2o3.cel
Lambda : 1.540562
Max. value : 369916.375
Number of peaks: 25
(hkl) 2theta intensity dhkl fs² P
(1 0 -2) 25.59 191965.0 3.478 1687.28 6
(1 0 4) 35.16 369916.4 2.550 6428.27 6
(2 -1 0) 37.80 161239.4 2.378 3283.93 6
(0 0 6) 41.69 4915.9 2.165 373.40 2
(2 -1 3) 43.37 359796.5 2.084 4978.65 12
(2 0 2) 46.20 2239.4 1.963 71.47 6
(2 0 -4) 52.58 197876.9 1.739 8470.99 6
(2 -1 6) 57.52 302842.5 1.601 7951.03 12
(3 -1 1) 59.77 11075.0 1.546 317.02 12
(3 -1 -2) 61.16 7453.5 1.514 224.59 12
(1 0 -8) 61.32 42571.2 1.511 2580.04 6
(3 -1 4) 66.55 146336.4 1.404 5299.47 12
(3 0 0) 68.25 198459.5 1.373 15153.98 6
(3 -1 -5) 70.45 5276.5 1.335 214.94 12
(2 0 8) 74.33 9312.8 1.275 841.43 6
(1 0 10) 76.90 52381.0 1.239 5028.72 6
(2 -1 9) 77.26 29546.1 1.234 1429.85 12
(3 -1 7) 80.46 3000.7 1.193 155.00 12
(4 -2 0) 80.75 21299.9 1.189 2212.55 6
(3 0 6) 83.26 938.6 1.159 50.90 12
(4 -2 3) 84.41 16118.3 1.147 889.58 12
(4 -1 -1) 85.19 1032.0 1.138 57.60 12
(4 -1 2) 86.41 11281.0 1.125 639.79 12
(3 -1 -8) 86.54 15450.6 1.124 877.77 12
(2 0 -10) 89.03 21472.3 1.099 2508.00 6
For this assignment use only the peaks related with an FCC structure:
h k l
1 1 1
2 0 0
2 2 0
3 1 1
2 2 2
4 0 0
3 3 1
4 2 0
4 2 2
3 3 3
5 1 1